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Nb–Si–N纳米复合薄膜中界面的结构与力学性能
作者:任元 刘学杰 李智 
单位:内蒙古科技大学机械工程学院 内蒙古 包头 014010 
关键词:铌–硅–氮纳米复合薄膜 氮化铌晶体 界面结构 力学性能 第一性原理 
分类号:
出版年,卷(期):页码:2013,41(9):1225-1231
DOI:
摘要:
为了考察Nb–Si–N纳米复合薄膜中的界面结构形式,采用基于密度泛函理论(DFT)的第一性原理方法,计算了单个Si原子在NbN晶体中固溶结构形式,以及Nb–Si–N中由Si原子形成的界面结构形式,并分别考察NbN、Nb–Si–N固溶结构及其界面结构形式的力学性能。计算结果表明:单个Si原子在NbN晶体中可以实现间隙固溶或置换固溶;Nb–Si–N中存在置换型界面与间隙型界面两类结构形式;Nb–Si–N固溶结构及其界面结构形式的弹性常数、体模量和剪切模量均低于NbN晶体的力学性能;较NbN的弹性模量各向异性有明显差异不同,置换型与间隙型界面的弹性模量各向异性并不十分突出,但是置换型与间隙型界面的弹性模量的最大值下降非常明显。
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The solid solution, interface structure and elastic properties of Si atom into niobium nitrides (NbN) in the Nb–Si–N nano-composite thin films were investigated by the first principle method based on a density functional theory (DFT). The results indicate that Si atom in NbN can form an interstitial or a substitution solid solution, there exist substitution and interstitial interfaces in Nb–Si–N coatings, and the elastic constants, bulk modulus, shear modulus and elastic modulus of lower energy substitution and interstitial solid solution or interfaces are less than those of NbN grain. Also, the NbN elastic modulus anisotropy has a significant difference. The substitution and interstitial interfaces anisotropy of the elastic modulus are not prominent. However, the substitution and interstitial interfaces of the maximum of the elastic modulus more are less than those of NbN.
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基金项目:
国家自然科学基金(50845065);内蒙古自治区自然科学基金(2010Zd21);内蒙古科技大学创新基金(2012NCL050)资助项目。
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参考文献:
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